REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1sal_1_D DATA FIRST_RESID 319 DATA SEQUENCE KKKPLDGEYF TLQIRGRERF EMFRELNEAL ELKDAQAGKE PG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 319 K HA 0.000 4.324 4.320 0.006 0.000 0.191 319 K C 0.000 176.606 176.600 0.011 0.000 0.988 319 K CA 0.000 56.290 56.287 0.006 0.000 0.838 319 K CB 0.000 32.502 32.500 0.003 0.000 1.064 320 K N -1.054 119.352 120.400 0.011 0.000 3.547 320 K HA -0.313 4.015 4.320 0.013 0.000 0.309 320 K C -1.877 174.735 176.600 0.020 0.000 1.324 320 K CA 0.687 56.983 56.287 0.016 0.000 0.988 320 K CB -0.839 31.672 32.500 0.018 0.000 1.261 320 K HN -0.063 8.192 8.250 0.008 0.000 0.444 321 K N -4.923 115.487 120.400 0.017 0.000 7.454 321 K HA -0.167 4.158 4.320 0.009 0.000 0.649 321 K C -2.240 174.384 176.600 0.039 0.000 2.590 321 K CA 0.349 56.648 56.287 0.019 0.000 1.946 321 K CB -0.729 31.782 32.500 0.018 0.000 2.011 321 K HN -0.415 7.743 8.250 0.011 0.099 0.289 322 P HA 0.016 4.517 4.420 0.135 0.000 0.255 322 P C -0.847 176.554 177.300 0.169 0.000 1.427 322 P CA 0.031 63.187 63.100 0.093 0.000 0.863 322 P CB 0.422 32.107 31.700 -0.025 0.000 1.444 323 L N -0.074 121.212 121.223 0.105 0.000 2.922 323 L HA -0.003 4.415 4.340 0.130 0.000 0.244 323 L C -0.283 176.642 176.870 0.091 0.000 1.324 323 L CA -0.469 54.432 54.840 0.102 0.000 1.172 323 L CB -2.182 39.908 42.059 0.051 0.000 1.545 323 L HN -0.081 8.066 8.230 0.068 0.123 0.438 324 D N 1.661 122.129 120.400 0.113 0.000 2.124 324 D HA 0.015 4.662 4.640 0.012 0.000 0.286 324 D C 0.387 176.653 176.300 -0.057 0.000 1.130 324 D CA 0.194 54.200 54.000 0.010 0.000 1.031 324 D CB 0.433 41.219 40.800 -0.024 0.000 1.148 324 D HN -0.603 7.782 8.370 0.214 0.113 0.489 325 G N -1.637 107.071 108.800 -0.152 0.000 2.594 325 G HA2 -0.120 3.801 3.960 -0.064 0.000 0.243 325 G HA3 -0.120 3.758 3.960 -0.135 0.000 0.243 325 G C -0.571 174.167 174.900 -0.270 0.000 1.229 325 G CA -0.398 44.612 45.100 -0.148 0.000 0.843 325 G HN -0.223 7.965 8.290 -0.169 0.000 0.578 326 E N 0.652 120.758 120.200 -0.156 0.000 2.442 326 E HA -0.272 4.002 4.350 -0.127 0.000 0.262 326 E C -1.132 175.097 176.600 -0.618 0.000 1.004 326 E CA 0.982 57.210 56.400 -0.287 0.000 0.928 326 E CB 0.694 30.226 29.700 -0.280 0.000 0.937 326 E HN 0.055 8.390 8.360 -0.042 0.000 0.446 327 Y N 0.599 120.555 120.300 -0.574 0.000 2.335 327 Y HA 0.116 4.522 4.550 -0.240 0.000 0.323 327 Y C -0.111 175.288 175.900 -0.835 0.000 1.224 327 Y CA 0.219 58.045 58.100 -0.458 0.000 1.241 327 Y CB 0.846 39.173 38.460 -0.221 0.000 1.235 327 Y HN 0.123 8.405 8.280 0.004 0.000 0.492 328 F N 0.134 120.170 119.950 0.144 0.000 2.922 328 F HA 0.464 5.041 4.527 0.084 0.000 0.345 328 F C -0.766 175.084 175.800 0.083 0.000 1.209 328 F CA -0.815 57.237 58.000 0.086 0.000 1.018 328 F CB 1.944 40.968 39.000 0.040 0.000 1.472 328 F HN -0.037 8.364 8.300 0.168 0.000 0.521 329 T N 0.227 114.957 114.554 0.294 0.000 2.853 329 T HA 0.237 4.685 4.350 0.163 0.000 0.311 329 T C -1.795 172.972 174.700 0.111 0.000 1.307 329 T CA -0.377 61.822 62.100 0.165 0.000 1.019 329 T CB 1.764 70.702 68.868 0.117 0.000 1.264 329 T HN 0.073 8.526 8.240 0.355 0.000 0.497 330 L N 1.139 122.405 121.223 0.072 0.000 2.493 330 L HA 0.313 4.655 4.340 0.002 0.000 0.265 330 L C -1.145 175.718 176.870 -0.011 0.000 0.954 330 L CA 0.390 55.236 54.840 0.009 0.000 0.844 330 L CB 3.120 45.162 42.059 -0.029 0.000 1.302 330 L HN 0.016 8.301 8.230 0.091 0.000 0.405 331 Q N 4.059 123.834 119.800 -0.041 0.000 2.267 331 Q HA 0.144 4.453 4.340 -0.052 0.000 0.255 331 Q C -0.617 175.328 176.000 -0.092 0.000 0.923 331 Q CA -0.068 55.701 55.803 -0.057 0.000 0.925 331 Q CB 0.821 29.527 28.738 -0.053 0.000 1.195 331 Q HN 0.137 8.382 8.270 -0.041 0.000 0.417 332 I N 3.718 124.246 120.570 -0.069 0.000 2.411 332 I HA 0.063 4.138 4.170 -0.158 0.000 0.284 332 I C -0.704 175.409 176.117 -0.007 0.000 1.012 332 I CA -0.914 60.345 61.300 -0.070 0.000 1.119 332 I CB 0.809 38.821 38.000 0.019 0.000 1.261 332 I HN 0.237 8.409 8.210 -0.064 0.000 0.448 333 R N 8.547 129.042 120.500 -0.009 0.000 2.594 333 R HA 0.032 4.363 4.340 -0.016 0.000 0.272 333 R C -0.200 176.137 176.300 0.062 0.000 1.074 333 R CA 0.348 56.454 56.100 0.009 0.000 1.105 333 R CB 1.064 31.367 30.300 0.007 0.000 1.008 333 R HN 0.570 8.822 8.270 -0.029 0.000 0.472 334 G N 2.439 111.271 108.800 0.053 0.000 2.907 334 G HA2 -0.169 3.828 3.960 0.061 0.000 0.686 334 G HA3 -0.169 3.855 3.960 0.107 0.000 0.686 334 G C -0.853 174.122 174.900 0.125 0.000 1.115 334 G CA -0.671 44.480 45.100 0.086 0.000 0.760 334 G HN 0.086 8.388 8.290 0.021 0.000 0.620 335 R N 1.702 122.266 120.500 0.107 0.000 2.057 335 R HA -0.211 4.225 4.340 0.160 0.000 0.224 335 R C 1.259 177.674 176.300 0.192 0.000 1.136 335 R CA 2.610 58.796 56.100 0.143 0.000 0.968 335 R CB 0.220 30.572 30.300 0.087 0.000 0.863 335 R HN 0.434 8.751 8.270 0.078 0.000 0.433 336 E N -0.636 119.642 120.200 0.131 0.000 2.058 336 E HA -0.329 4.080 4.350 0.099 0.000 0.194 336 E C 2.473 179.150 176.600 0.129 0.000 0.997 336 E CA 3.350 59.814 56.400 0.108 0.000 0.801 336 E CB -0.471 29.271 29.700 0.069 0.000 0.746 336 E HN 0.432 8.854 8.360 0.102 0.000 0.450 337 R N -2.126 118.472 120.500 0.162 0.000 2.081 337 R HA -0.290 4.128 4.340 0.130 0.000 0.235 337 R C 1.900 178.400 176.300 0.334 0.000 1.131 337 R CA 2.984 59.213 56.100 0.213 0.000 0.960 337 R CB -0.406 30.046 30.300 0.254 0.000 0.856 337 R HN 0.075 8.435 8.270 0.151 0.000 0.436 338 F N 0.306 120.368 119.950 0.188 0.000 2.043 338 F HA -0.418 4.253 4.527 0.240 0.000 0.297 338 F C 1.388 177.295 175.800 0.178 0.000 1.121 338 F CA 2.895 61.007 58.000 0.186 0.000 1.199 338 F CB -0.151 38.902 39.000 0.089 0.000 0.968 338 F HN -0.668 7.794 8.300 0.396 0.075 0.478 339 E N -1.874 118.291 120.200 -0.057 0.000 2.130 339 E HA -0.520 3.598 4.350 -0.386 0.000 0.196 339 E C 2.665 179.162 176.600 -0.171 0.000 0.998 339 E CA 3.266 59.551 56.400 -0.191 0.000 0.806 339 E CB -0.524 29.170 29.700 -0.010 0.000 0.738 339 E HN -0.525 7.966 8.360 0.218 0.000 0.459 340 M N -0.038 119.511 119.600 -0.085 0.000 2.086 340 M HA -0.350 4.051 4.480 -0.131 0.000 0.261 340 M C 2.080 178.260 176.300 -0.201 0.000 1.067 340 M CA 3.744 58.959 55.300 -0.142 0.000 1.116 340 M CB -0.007 32.494 32.600 -0.165 0.000 1.348 340 M HN -0.796 7.379 8.290 -0.007 0.110 0.407 341 F N -1.797 118.062 119.950 -0.152 0.000 2.075 341 F HA -0.475 4.004 4.527 -0.080 0.000 0.297 341 F C 1.790 177.474 175.800 -0.193 0.000 1.113 341 F CA 4.637 62.556 58.000 -0.135 0.000 1.218 341 F CB -0.431 38.515 39.000 -0.091 0.000 0.984 341 F HN -0.374 8.005 8.300 0.131 0.000 0.472 342 R N -1.203 119.197 120.500 -0.167 0.000 2.117 342 R HA -0.540 3.726 4.340 -0.122 0.000 0.243 342 R C 1.612 177.843 176.300 -0.115 0.000 1.143 342 R CA 3.690 59.662 56.100 -0.214 0.000 0.968 342 R CB -0.376 29.655 30.300 -0.448 0.000 0.863 342 R HN -0.099 7.966 8.270 -0.342 0.000 0.444 343 E N -0.354 119.772 120.200 -0.124 0.000 2.051 343 E HA -0.301 4.007 4.350 -0.071 0.000 0.192 343 E C 2.377 178.938 176.600 -0.064 0.000 0.991 343 E CA 3.067 59.415 56.400 -0.086 0.000 0.799 343 E CB -0.360 29.285 29.700 -0.092 0.000 0.748 343 E HN -0.465 7.700 8.360 -0.158 0.100 0.449 344 L N -1.333 119.846 121.223 -0.074 0.000 2.046 344 L HA -0.468 3.839 4.340 -0.055 0.000 0.208 344 L C 2.142 179.003 176.870 -0.015 0.000 1.077 344 L CA 3.070 57.878 54.840 -0.053 0.000 0.747 344 L CB -0.562 41.454 42.059 -0.072 0.000 0.896 344 L HN -0.520 7.650 8.230 -0.100 0.000 0.432 345 N N -1.063 117.639 118.700 0.004 0.000 2.043 345 N HA -0.397 4.362 4.740 0.032 0.000 0.193 345 N C 2.085 177.601 175.510 0.010 0.000 1.037 345 N CA 3.459 56.522 53.050 0.022 0.000 0.851 345 N CB -0.385 38.125 38.487 0.037 0.000 1.027 345 N HN -0.302 7.998 8.380 0.002 0.081 0.422 346 E N -0.194 120.005 120.200 -0.002 0.000 2.153 346 E HA -0.335 4.020 4.350 0.010 0.000 0.194 346 E C 2.213 178.810 176.600 -0.004 0.000 0.988 346 E CA 2.836 59.235 56.400 -0.001 0.000 0.811 346 E CB -0.080 29.614 29.700 -0.009 0.000 0.746 346 E HN -0.243 8.109 8.360 -0.014 0.000 0.466 347 A N 0.092 122.904 122.820 -0.012 0.000 1.858 347 A HA -0.248 4.064 4.320 -0.013 0.000 0.216 347 A C 2.137 179.717 177.584 -0.007 0.000 1.190 347 A CA 3.222 55.251 52.037 -0.013 0.000 0.617 347 A CB -0.780 18.206 19.000 -0.022 0.000 0.827 347 A HN -0.212 7.817 8.150 -0.018 0.111 0.443 348 L N -2.559 118.662 121.223 -0.004 0.000 2.046 348 L HA -0.484 3.854 4.340 -0.003 0.000 0.208 348 L C 2.528 179.399 176.870 0.002 0.000 1.077 348 L CA 3.241 58.081 54.840 -0.001 0.000 0.747 348 L CB -0.465 41.597 42.059 0.004 0.000 0.896 348 L HN -0.289 7.939 8.230 -0.004 0.000 0.432 349 E N -1.051 119.153 120.200 0.006 0.000 2.110 349 E HA -0.400 3.954 4.350 0.008 0.000 0.193 349 E C 2.792 179.396 176.600 0.007 0.000 0.988 349 E CA 3.252 59.657 56.400 0.009 0.000 0.804 349 E CB -0.163 29.547 29.700 0.018 0.000 0.745 349 E HN -0.418 7.947 8.360 0.008 0.000 0.458 350 L N -0.223 121.002 121.223 0.004 0.000 2.017 350 L HA -0.327 4.016 4.340 0.005 0.000 0.208 350 L C 1.239 178.110 176.870 0.001 0.000 1.073 350 L CA 3.253 58.095 54.840 0.002 0.000 0.745 350 L CB 0.021 42.079 42.059 -0.001 0.000 0.894 350 L HN -0.078 8.046 8.230 0.002 0.108 0.432 351 K N -0.990 119.409 120.400 -0.001 0.000 2.057 351 K HA -0.455 3.864 4.320 -0.002 0.000 0.207 351 K C 2.225 178.824 176.600 -0.000 0.000 1.049 351 K CA 3.584 59.870 56.287 -0.002 0.000 0.931 351 K CB -0.297 32.201 32.500 -0.003 0.000 0.714 351 K HN -0.608 7.641 8.250 -0.002 0.000 0.440 352 D N -1.087 119.313 120.400 0.000 0.000 2.182 352 D HA -0.244 4.395 4.640 -0.001 0.000 0.201 352 D C 1.927 178.228 176.300 0.003 0.000 0.986 352 D CA 3.672 57.672 54.000 0.001 0.000 0.847 352 D CB -0.627 40.173 40.800 0.000 0.000 0.942 352 D HN -0.209 8.155 8.370 0.001 0.006 0.467 353 A N -1.224 121.599 122.820 0.004 0.000 1.898 353 A HA -0.139 4.185 4.320 0.007 0.000 0.216 353 A C 1.871 179.457 177.584 0.004 0.000 1.181 353 A CA 2.773 54.813 52.037 0.006 0.000 0.620 353 A CB -0.524 18.480 19.000 0.007 0.000 0.819 353 A HN -0.790 7.231 8.150 0.004 0.132 0.442 354 Q N -2.628 117.173 119.800 0.002 0.000 2.432 354 Q HA -0.096 4.245 4.340 0.002 0.000 0.205 354 Q C 2.309 178.309 176.000 0.001 0.000 0.945 354 Q CA 1.714 57.518 55.803 0.001 0.000 0.924 354 Q CB 0.370 29.108 28.738 0.000 0.000 1.016 354 Q HN -0.379 7.892 8.270 0.002 0.000 0.503 355 A N 0.050 122.871 122.820 0.001 0.000 1.898 355 A HA -0.089 4.230 4.320 -0.000 0.000 0.214 355 A C 0.972 178.557 177.584 0.001 0.000 1.183 355 A CA 1.739 53.776 52.037 0.000 0.000 0.622 355 A CB -0.356 18.643 19.000 -0.001 0.000 0.824 355 A HN -0.164 7.806 8.150 0.001 0.180 0.444 356 G N -2.525 106.276 108.800 0.002 0.000 3.181 356 G HA2 -0.001 3.960 3.960 0.002 0.000 0.219 356 G HA3 -0.001 3.961 3.960 0.003 0.000 0.219 356 G C -0.949 173.953 174.900 0.003 0.000 1.182 356 G CA -0.576 44.526 45.100 0.003 0.000 0.791 356 G HN -0.460 7.832 8.290 0.002 0.000 0.537 357 K N 1.099 121.500 120.400 0.002 0.000 2.316 357 K HA -0.080 4.242 4.320 0.003 0.000 0.289 357 K C -0.243 176.358 176.600 0.002 0.000 1.070 357 K CA -0.295 55.994 56.287 0.003 0.000 0.928 357 K CB 0.356 32.857 32.500 0.002 0.000 1.039 357 K HN -0.848 7.183 8.250 0.002 0.220 0.480 358 E N 6.312 126.513 120.200 0.002 0.000 2.608 358 E HA -0.139 4.212 4.350 0.002 0.000 0.259 358 E C -0.814 175.787 176.600 0.001 0.000 0.951 358 E CA -0.735 55.667 56.400 0.002 0.000 0.945 358 E CB 0.076 29.777 29.700 0.002 0.000 0.916 358 E HN 0.165 8.527 8.360 0.003 0.000 0.477 359 P HA -0.090 4.331 4.420 0.001 0.000 0.321 359 P C -0.825 176.475 177.300 0.001 0.000 1.338 359 P CA -0.228 62.873 63.100 0.001 0.000 0.764 359 P CB 0.464 32.165 31.700 0.000 0.000 1.641 360 G N 0.000 108.800 108.800 0.000 0.000 5.446 360 G HA2 0.000 nan 3.960 nan 0.000 0.244 360 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 360 G CA 0.000 45.100 45.100 0.001 0.000 0.502 360 G HN 0.000 8.290 8.290 0.000 0.000 0.925